[ViewVC] Log of: group/trunk/OOPSE/libmdtools/NPTf.cpp

Revision 772 - (view) (annotate) - [select for diffs]
Modified Fri Sep 19 16:01:07 2003 UTC (21 years, 7 months ago) by gezelter
File length: 13271 byte(s)
Diff to previous 767 , to selected 576

fixed bugs in NPTf, found (nearly) conserved quantities for both NPTi
and NPTf

Revision 767 - (view) (annotate) - [select for diffs]
Modified Tue Sep 16 20:02:11 2003 UTC (21 years, 7 months ago) by tim
File length: 12512 byte(s)
Diff to previous 763 , to selected 576

fixed ecr grow in SimInfo

fixed conserved quantity in NPT (Still some small bug)

NPTi appears very stable.

Revision 763 - (view) (annotate) - [select for diffs]
Modified Mon Sep 15 16:52:02 2003 UTC (21 years, 7 months ago) by tim
File length: 9931 byte(s)
Diff to previous 746 , to selected 576

add conserved quantity to statWriter
fix bug of vector wrapping at NPTi

Revision 746 - (view) (annotate) - [select for diffs]
Modified Thu Sep 4 21:48:35 2003 UTC (21 years, 8 months ago) by mmeineke
File length: 9322 byte(s)
Diff to previous 658 , to selected 576

added resetTime to the Global namespace.

added ability to reset the integrators in the NVT and NPT family.

Revision 658 - (view) (annotate) - [select for diffs]
Modified Thu Jul 31 15:35:07 2003 UTC (21 years, 9 months ago) by tim
File length: 9157 byte(s)
Diff to previous 645 , to selected 576

 Added Z constraint.

Revision 645 - (view) (annotate) - [select for diffs]
Modified Tue Jul 22 19:54:52 2003 UTC (21 years, 9 months ago) by tim
File length: 9074 byte(s)
Diff to previous 617 , to selected 576

*** empty log message ***

Revision 617 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 19:56:08 2003 UTC (21 years, 9 months ago) by gezelter
File length: 8987 byte(s)
Diff to previous 600 , to selected 576

Fixes for the NPT ensembles

Revision 600 - (view) (annotate) - [select for diffs]
Modified Mon Jul 14 22:38:13 2003 UTC (21 years, 9 months ago) by gezelter
File length: 7406 byte(s)
Diff to previous 590 , to selected 576

Fixes for get and set routines in Atom and DirectionalAtom

Revision 590 - (view) (annotate) - [select for diffs]
Modified Thu Jul 10 22:15:53 2003 UTC (21 years, 9 months ago) by mmeineke
File length: 8482 byte(s)
Diff to previous 588 , to selected 576

fixed some bugs

Revision 588 - (view) (annotate) - [select for diffs]
Modified Thu Jul 10 17:10:56 2003 UTC (21 years, 9 months ago) by gezelter
File length: 8475 byte(s)
Diff to previous 586 , to selected 576

Bunch of 1-d array -> 2-d array stuff

Revision 586 - (view) (annotate) - [select for diffs]
Modified Wed Jul 9 22:14:06 2003 UTC (21 years, 9 months ago) by mmeineke
File length: 9436 byte(s)
Diff to previous 580 , to selected 576

Bug fixing NPTi and NPTf. there is some error in the caclulation of HmatInverse.

Revision 580 - (view) (annotate) - [select for diffs]
Modified Wed Jul 9 13:56:36 2003 UTC (21 years, 9 months ago) by gezelter
File length: 9485 byte(s)
Diff to previous 578 , to selected 576

Fixes and merging NPTf

Revision 578 - (view) (annotate) - [select for diffs]
Modified Wed Jul 9 02:15:29 2003 UTC (21 years, 10 months ago) by gezelter
File length: 9485 byte(s)
Diff to previous 577 , to selected 576

Fixes for both NPTf and NPTi

Revision 577 - (view) (annotate) - [select for diffs]
Modified Wed Jul 9 01:41:11 2003 UTC (21 years, 10 months ago) by gezelter
File length: 7508 byte(s)
Diff to previous 576

Fixes in NPTi migrated into NPTf

Revision 576 - (view) (annotate) - [selected]
Added Tue Jul 8 21:10:16 2003 UTC (21 years, 10 months ago) by gezelter
File length: 6370 byte(s)

*** empty log message ***

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